High Thermoelectric Performance Achieved in Sb-Doped GeTe by Manipulating Carrier Concentration and Nanoscale Twin Grains

Lead-free and eco-friendly GeTe shows promising mid-temperature thermoelectric applications. However, a low Seebeck coefficient due to its intrinsically high hole concentration induced by Ge vacancies, and a relatively high thermal conductivity result in inferior thermoelectric performance in pristine GeTe. Extrinsic dopants such as Sb, Bi, and Y could play a crucial role in regulating the hole concentration of GeTe because of their different valence states as cations and high solubility in GeTe. Here we investigate the thermoelectric performance of GeTe upon Sb doping, and demonstrate a high maximum zT value up to 1.88 in Ge0.90Sb0.10Te as a result of the significant suppression in thermal conductivity while maintaining a high power factor. The maintained high power factor is due to the markable enhancement in the Seebeck coefficient, which could be attributed to the significant suppression of hole concentration and the valence band convergence upon Sb doping, while the low thermal conductivity stems from the suppression of electronic thermal conductivity due to the increase in electrical resistivity and the lowering of lattice thermal conductivity through strengthening the phonon scattering by lattice distortion, dislocations, and twin boundaries. The excellent thermoelectric performance of Ge0.90Sb0.10Te shows good reproducibility and thermal stability. This work confirms that Ge0.90Sb0.10Te is a superior thermoelectric material for practical application.

First-principles study on the effects of V, Nb, Cd, Ag, Ge and Sb doped in Al2CuMg phase of Al–Zn–Mg–Cu alloy

The [Formula: see text] phase (Al2CuMg) is an important strengthening phase for the Al–Zn–Cu–Mg alloys, which are widely used in the aerospace and transportation industries. First-principles calculations based on the density functional theory were used to investigate the effects of doping V, Nb, Cd, Ag, Ge and Sb elements on the [Formula: see text] phase. The results demonstrate that Ag atom can spontaneously dope into the [Formula: see text] phase. Ge and Sb doping can improve the toughness and plasticity of the [Formula: see text] phase. And doping Ge, V or Nb can reduce the anisotropy of the Al2CuMg phase. The hardness of the Nb, V, Cd and Ag doped structures become larger than that of the pristine structure. The results of orbital hybridization in the partial density of states (PDOS) and the distribution in electron density difference (EDD) confirmed that the effect of doping elements and Al atoms has the greatest impact on the performance of the system, and the strength of the covalent bond of the system affects the main aspects of brittleness. This study provides a better theoretical understanding of the doped [Formula: see text] phase, providing guidance for improved composition design and performance optimization of Al–Zn–Cu–Mg alloys.